N-(isoquinolin-5-ylmethyl)-N-methyl-N'-[2-(methylsulfanyl)phenyl]butanediamide

• ChemBase编号: 542877
• 分子式: C22H23N3O2S
• 平均质量: 393.50192
• 单一同位素质量: 393.15109799
• SMILES: C(=O)(N(Cc1c2c(cncc2)ccc1)C)CCC(=O)Nc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)CCC(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C22H23N3O2S/c1-25(15-17-7-5-6-16-14-23-13-12-18(16)17)22(27)11-10-21(26)24-19-8-3-4-9-20(19)28-2/h3-9,12-14H,10-11,15H2,1-2H3,(H,24,26)
• InChIKey: JBWIETZRLGFKBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-N'-[2-(methylsulfanyl)phenyl]butanediamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-N'-[2-(methylsulfanyl)phenyl]succinamide
• 别名: N-(isoquinolin-5-ylmethyl)-N-methyl-N'-[2-(methylthio)phenyl]succinamide

理论计算性质

JChem

• Acid pKa: 13.134188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.69114
• LogD (pH = 7.4): 2.799103
• Log P: 2.800723
• 摩尔折射率: 115.0947 cm^3
• 极化性: 44.88771 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.32
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7